N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 601348
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H26N4O2/c27-20(23-13-12-16-6-2-1-3-7-16)10-11-21-25-26-22(28-21)14-17-15-24-19-9-5-4-8-18(17)19/h4-6,8-9,15,24H,1-3,7,10-14H2,(H,23,27)
• InChIKey: NTESTKYCFBWDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4508317
• LogD (pH = 7.4): 2.4508317
• Log P: 2.4508317
• Molar Refractivity: 110.5586 cm^3
• Polarizability: 42.486626 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -5.85
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8